(3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H30BN3O8 — CID 157130502

About (3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 157130502) has the molecular formula C24H30BN3O8 and a molecular weight of 499.33 g/mol. Its IUPAC name is (3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 157130502
• Molecular Formula: C24H30BN3O8
• Molecular Weight: 499.33 g/mol
• Exact Mass: 499.21
• IUPAC Name: (3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CCN1CCN(C(=O)N[C@@H](C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)C2CCCC2)C(=O)C1=O
• InChI: InChI=1S/C24H30BN3O8/c1-2-27-10-11-28(22(31)21(27)30)24(34)26-19(14-6-3-4-7-14)18(29)13-16-12-15-8-5-9-17(23(32)33)20(15)36-25(16)35/h5,8-9,14,16,19,35H,2-4,6-7,10-13H2,1H3,(H,26,34)(H,32,33)/t16-,19-/m1/s1
• InChIKey: AIZXWCNAWHQZHT-VQIMIIECSA-N
• XLogP: 1.09
• TPSA: 153.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.33
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 157130502) is (3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)N[C@@H](C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)C2CCCC2)C(=O)C1=O.

What is the InChIKey of (3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is AIZXWCNAWHQZHT-VQIMIIECSA-N. The full InChI is InChI=1S/C24H30BN3O8/c1-2-27-10-11-28(22(31)21(27)30)24(34)26-19(14-6-3-4-7-14)18(29)13-16-12-15-8-5-9-17(23(32)33)20(15)36-25(16)35/h5,8-9,14,16,19,35H,2-4,6-7,10-13H2,1H3,(H,26,34)(H,32,33)/t16-,19-/m1/s1.

What are the key properties of (3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 499.33 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 157130502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).